1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene

C38H25F9O — CID 134371371

About 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene

1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene (PubChem CID 134371371) has the molecular formula C38H25F9O and a molecular weight of 668.60 g/mol. Its IUPAC name is 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene.

Molecular Properties

• Compound Name: 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene
• PubChem CID: 134371371
• Molecular Formula: C38H25F9O
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.18
• IUPAC Name: 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene
• SMILES: CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3C)cc2)c(F)c1
• InChI: InChI=1S/C38H25F9O/c1-3-4-5-23-9-13-28(30(39)15-23)24-10-6-22(7-11-24)8-12-25-16-31(40)29(14-21(25)2)26-17-32(41)36(33(42)18-26)38(46,47)48-27-19-34(43)37(45)35(44)20-27/h6-7,9-11,13-20H,3-5H2,1-2H3
• InChIKey: JMJOISVQHODEOW-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene?

The IUPAC name of 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene (CID 134371371) is 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene.

What is the SMILES notation for 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene?

The canonical SMILES for 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene is CCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3C)cc2)c(F)c1.

What is the InChIKey of 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene?

The InChIKey is JMJOISVQHODEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F9O/c1-3-4-5-23-9-13-28(30(39)15-23)24-10-6-22(7-11-24)8-12-25-16-31(40)29(14-21(25)2)26-17-32(41)36(33(42)18-26)38(46,47)48-27-19-34(43)37(45)35(44)20-27/h6-7,9-11,13-20H,3-5H2,1-2H3.

What are the key properties of 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene?

1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene has a molecular weight of 668.60 g/mol, XLogP of 11.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-fluoro-2-methylbenzene is sourced from PubChem (CID 134371371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).